Gaussian 09 GINC-KIMIK2019 CBGUSER 000251259 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.0737 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30855.inp" -scrdir="/scratch/" chk=000251259.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 3 22 9 23 4 5 9 6 10 11 7 12 13 8 14 15 8 16 17 18 19 20 21 1.4495 0.9732 1.4303 0.9946 1.5358 1.5368 1.5532 1.5324 1.1104 1.1057 1.5343 1.1084 1.1054 1.5343 1.1097 1.1053 1.5349 1.1058 1.1081 1.1064 1.106 1.104 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 9 1 1 1 4 4 5 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 2 2 2 3 3 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 22 23 4 5 9 5 9 9 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 3 20 21 20 21 21 111.5484 109.0724 104.6303 111.6919 104.336 113.1834 111.621 110.8705 111.5943 108.7066 109.6163 110.0623 110.5076 106.1932 111.6646 109.0434 110.7367 109.4857 109.9517 105.7782 111.422 108.9639 109.9028 109.7212 110.3076 106.3866 111.3091 109.8081 109.6377 110.1721 109.4434 106.3446 110.6788 110.0447 109.9584 110.0743 109.9101 106.0734 109.9502 107.9811 104.0862 111.9657 113.0042 109.4566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 22 22 22 23 23 23 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 9 3 20 21 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 2 20 21 2 20 21 2 20 21 8 14 15 8 14 15 8 14 15 8 16 17 8 16 17 8 16 17 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 -151.8588 -29.0583 90.7692 -38.4416 83.982 -159.755 70.6289 -50.9409 -166.6152 -51.1978 -172.7677 71.558 -177.1155 61.3146 -54.3597 -66.6195 172.2613 56.268 51.1596 -69.9596 174.047 177.4772 56.358 -59.6354 46.2182 -73.8162 162.0288 -66.2223 173.7433 49.5883 166.5976 46.5632 -77.5918 54.0699 -67.1354 176.6544 174.8513 53.6461 -62.5641 -68.1751 170.6197 54.4095 -53.8976 -176.1683 67.3377 66.9643 -55.3064 -171.8005 -177.2313 60.498 -55.9961 -57.3244 64.5624 -178.9471 63.4381 -174.6751 -58.1846 -179.6761 -57.7893 58.7012 57.1805 -64.6889 178.8317 179.2407 57.3713 -59.1082 -64.1682 173.9624 57.4829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3333 LenP2D= 12170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.79D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00470 0.00493 0.00565 0.00597 0.01708 0.01863 0.01973 0.03561 0.03783 0.03862 0.04208 0.04769 0.04824 0.05011 0.05295 0.05466 0.05721 0.05927 0.06289 0.06610 0.07991 0.08032 0.08056 0.08085 0.08221 0.08292 0.08552 0.08736 0.11799 0.11992 0.12099 0.14072 0.14339 0.14870 0.15787 0.17598 0.18236 0.20474 0.23389 0.27169 0.27577 0.27855 0.28116 0.28935 0.29023 0.29366 0.32620 0.32622 0.32747 0.32805 0.32995 0.33026 0.33048 0.33087 0.33098 0.33130 0.33314 0.33437 0.35563 0.43614 0.49072 0.52319 RFO step: Lambda=-1.39283765D-07. 1 2 0.00052584 0.00000074 0.00000075 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.84273 1.87484 2.76180 1.88370 2.91646 2.91933 2.92868 2.91877 2.08807 2.09606 2.92565 2.09654 2.10008 2.92299 2.09105 2.09181 2.92259 2.09193 2.09411 2.09856 2.09182 2.10692 2.08615 1.89512 1.83841 1.83363 1.92233 1.84929 1.94757 1.95617 1.94859 1.96019 1.89838 1.88224 1.93924 1.91408 1.86647 1.96589 1.88873 1.91418 1.90862 1.92753 1.85518 1.94128 1.89976 1.91278 1.90952 1.92616 1.87286 1.94136 1.91111 1.91053 1.93070 1.90077 1.86781 1.93272 1.90981 1.92634 1.90855 1.92049 1.86460 1.93630 1.93338 1.85356 1.90627 1.93833 1.89534 -2.79714 -0.69753 1.41254 -0.70756 1.41266 -2.81567 1.16903 -0.98488 -3.00316 -0.91379 -3.06770 1.19720 -3.11393 1.01535 -1.00293 -1.12396 3.04709 1.03031 0.90549 -1.20665 3.05976 3.10978 0.99765 -1.01914 0.85781 -1.27824 2.91503 -1.13282 3.01433 0.92441 2.95079 0.81475 -1.27517 0.96078 -1.14435 3.09545 3.09164 0.98651 -1.05687 -1.13181 3.04625 1.00287 -0.94162 -3.08093 1.15972 1.15912 -0.98019 -3.02272 -3.08845 1.05543 -0.98711 -0.98553 1.11954 -3.11655 1.11384 -3.06428 -1.01718 -3.11245 -1.00738 1.03972 0.97409 -1.13173 3.10853 3.10207 0.99625 -1.04669 -1.13300 3.04437 1.00144 -0.00014 0.00010 -0.00005 0.00002 0.00005 0.00006 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00004 -0.00007 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00022 0.00001 0.00003 0.00009 0.00006 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00008 0.00004 0.00001 0.00001 0.00005 0.00000 0.00002 0.00007 0.00000 0.00018 -0.00004 -0.00040 -0.00011 -0.00017 -0.00003 0.00013 -0.00002 0.00017 -0.00008 0.00001 0.00001 -0.00011 -0.00001 -0.00002 0.00011 -0.00001 -0.00001 -0.00010 0.00001 0.00001 0.00010 -0.00006 0.00005 -0.00013 0.00001 0.00001 0.00012 -0.00007 -0.00005 -0.00011 0.00007 0.00001 0.00015 -0.00004 0.00002 -0.00002 -0.00003 -0.00001 0.00008 -0.00005 -0.00008 0.00031 0.00001 -0.00021 0.00002 -0.00320 -0.00334 -0.00337 0.00048 0.00040 0.00057 -0.00013 -0.00013 -0.00021 0.00003 0.00002 -0.00006 0.00002 0.00001 -0.00007 0.00023 0.00022 0.00016 -0.00001 -0.00002 -0.00008 0.00013 0.00013 0.00006 0.00047 0.00059 0.00069 0.00051 0.00063 0.00073 0.00046 0.00059 0.00069 0.00006 0.00005 -0.00005 0.00008 0.00007 -0.00004 0.00020 0.00019 0.00008 -0.00010 -0.00010 -0.00019 -0.00010 -0.00011 -0.00020 0.00003 0.00003 -0.00006 -0.00017 -0.00021 -0.00012 -0.00013 -0.00018 -0.00008 0.00002 -0.00002 0.00007 0.00019 0.00021 0.00013 0.00012 0.00014 0.00007 0.00035 0.00037 0.00029 -0.00058 0.00003 -0.00014 -0.00001 0.00012 0.00022 0.00018 0.00006 0.00002 -0.00005 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00023 -0.00006 0.00004 0.00028 0.00034 -0.00014 -0.00019 -0.00026 -0.00009 0.00000 -0.00003 0.00001 0.00001 0.00011 0.00001 0.00004 -0.00009 -0.00003 0.00000 0.00008 0.00003 0.00001 0.00001 -0.00006 -0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00007 0.00003 -0.00005 0.00006 0.00003 0.00007 0.00006 0.00002 -0.00002 -0.00021 0.00008 0.00001 0.00001 0.00005 0.00087 0.00093 0.00107 0.00009 0.00014 0.00002 -0.00019 -0.00015 -0.00026 0.00042 0.00046 0.00035 0.00007 0.00008 0.00001 0.00021 0.00021 0.00015 -0.00036 -0.00035 -0.00042 -0.00060 -0.00071 -0.00066 -0.00074 -0.00085 -0.00081 -0.00020 -0.00031 -0.00027 0.00017 0.00022 0.00018 0.00011 0.00016 0.00013 0.00026 0.00031 0.00028 -0.00009 -0.00009 -0.00011 -0.00005 -0.00006 -0.00007 0.00002 0.00002 0.00001 -0.00005 -0.00016 -0.00014 -0.00005 -0.00016 -0.00015 -0.00007 -0.00018 -0.00017 -0.00003 0.00009 0.00004 -0.00005 0.00007 0.00002 -0.00002 0.00011 0.00006 -0.00056 0.00025 -0.00013 0.00001 0.00021 0.00028 0.00015 0.00005 0.00000 -0.00004 0.00004 0.00000 0.00007 0.00006 -0.00002 0.00001 0.00010 -0.00002 0.00001 0.00006 -0.00002 0.00018 -0.00005 -0.00017 -0.00018 -0.00013 0.00024 0.00047 -0.00016 -0.00002 -0.00034 -0.00008 0.00001 -0.00014 0.00001 -0.00001 0.00022 0.00000 0.00003 -0.00019 -0.00002 0.00000 0.00018 -0.00003 0.00006 -0.00011 -0.00005 0.00000 0.00014 -0.00011 -0.00006 -0.00010 0.00010 0.00002 0.00016 -0.00003 -0.00006 0.00001 -0.00008 0.00005 0.00011 0.00002 -0.00002 0.00033 -0.00001 -0.00041 0.00009 -0.00319 -0.00332 -0.00332 0.00135 0.00134 0.00163 -0.00003 0.00000 -0.00019 -0.00016 -0.00013 -0.00031 0.00044 0.00047 0.00029 0.00030 0.00030 0.00017 0.00020 0.00019 0.00006 -0.00023 -0.00023 -0.00036 -0.00013 -0.00012 0.00003 -0.00024 -0.00022 -0.00008 0.00026 0.00028 0.00042 0.00023 0.00027 0.00013 0.00019 0.00023 0.00009 0.00046 0.00050 0.00036 -0.00019 -0.00020 -0.00030 -0.00015 -0.00017 -0.00027 0.00006 0.00005 -0.00005 -0.00022 -0.00037 -0.00026 -0.00019 -0.00034 -0.00023 -0.00005 -0.00020 -0.00010 0.00016 0.00030 0.00017 0.00007 0.00021 0.00009 0.00033 0.00048 0.00035 2.84217 1.87509 2.76167 1.88372 2.91667 2.91961 2.92883 2.91882 2.08807 2.09601 2.92569 2.09654 2.10016 2.92305 2.09104 2.09182 2.92269 2.09191 2.09412 2.09862 2.09180 2.10711 2.08610 1.89495 1.83823 1.83350 1.92257 1.84976 1.94742 1.95615 1.94825 1.96012 1.89839 1.88210 1.93925 1.91407 1.86668 1.96590 1.88876 1.91399 1.90860 1.92753 1.85536 1.94126 1.89983 1.91266 1.90947 1.92616 1.87300 1.94125 1.91104 1.91043 1.93080 1.90079 1.86797 1.93269 1.90976 1.92635 1.90847 1.92054 1.86471 1.93632 1.93336 1.85389 1.90626 1.93792 1.89544 -2.80033 -0.70085 1.40922 -0.70621 1.41399 -2.81404 1.16899 -0.98488 -3.00335 -0.91396 -3.06783 1.19689 -3.11349 1.01582 -1.00265 -1.12366 3.04739 1.03048 0.90569 -1.20645 3.05982 3.10956 0.99742 -1.01949 0.85767 -1.27835 2.91506 -1.13305 3.01410 0.92433 2.95105 0.81503 -1.27475 0.96100 -1.14408 3.09558 3.09182 0.98674 -1.05678 -1.13135 3.04675 1.00323 -0.94180 -3.08112 1.15943 1.15897 -0.98035 -3.02299 -3.08839 1.05548 -0.98716 -0.98575 1.11917 -3.11681 1.11365 -3.06462 -1.01741 -3.11250 -1.00758 1.03963 0.97425 -1.13143 3.10870 3.10213 0.99646 -1.04660 -1.13266 3.04484 1.00179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000022 0.004846 0.000526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.252208e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 3 22 9 23 4 5 9 6 10 11 7 12 13 8 14 15 8 16 17 18 19 20 21 1.5043 0.9921 1.4615 0.9968 1.5433 1.5448 1.5498 1.5445 1.105 1.1092 1.5482 1.1094 1.1113 1.5468 1.1065 1.1069 1.5466 1.107 1.1082 1.1105 1.1069 1.1149 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 9 1 1 1 4 4 5 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 2 2 2 3 3 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 22 22 22 23 23 23 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 5 5 5 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 9 3 20 21 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 2 20 21 2 20 21 2 20 21 8 14 15 8 14 15 8 14 15 8 16 17 8 16 17 8 16 17 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 -160.2643 -39.9656 80.9325 -40.54 80.9393 -161.326 66.9802 -56.4296 -172.0686 -52.3566 -175.7664 68.5946 -178.4149 58.1752 -57.4637 -64.3979 174.5856 59.0325 51.8808 -69.1357 175.3112 178.1774 57.1609 -58.3922 49.1486 -73.2376 167.019 -64.9056 172.7081 52.9647 169.0679 46.6817 -73.0617 55.0484 -65.5666 177.3565 177.1377 56.5228 -60.5542 -64.8478 174.5372 57.4602 -53.9507 -176.5241 66.4472 66.4127 -56.1607 -173.1893 -176.9549 60.4717 -56.557 -56.4669 64.1447 -178.5649 63.8182 -175.5702 -58.2798 -178.3302 -57.7186 59.5718 55.8115 -64.8431 178.1056 177.7352 57.0806 -59.9707 -64.916 174.4294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.632073 0.000000 1.449516 2.444253 0.000000 2.363131 3.015860 1.535810 0.000000 2.471745 3.785147 1.536788 2.564906 0.000000 2.958420 4.427373 2.537571 1.532400 2.969687 0.000000 3.047508 4.977601 2.541032 2.972157 1.534327 2.524528 0.000000 3.596197 5.272999 2.958131 2.533722 2.534118 1.534294 1.534910 0.000000 2.372451 1.430330 1.553219 2.555212 2.544593 3.919790 3.915597 4.386853 0.000000 2.512570 2.685332 2.164592 1.110358 3.504884 2.179110 3.954684 3.494892 2.793855 0.000000 3.325852 3.343594 2.172917 1.105726 2.908580 2.181305 3.448147 2.857249 2.750308 1.772092 0.000000 3.410839 4.116766 2.168375 2.888323 1.108404 3.422119 2.171934 2.833367 2.744175 3.894036 2.797649 0.000000 2.721639 4.026856 2.187805 3.518514 1.105365 3.962619 2.175645 3.491400 2.795721 4.329670 3.913905 1.765414 0.000000 2.672261 4.580413 2.831777 2.164463 3.372002 1.109695 2.796085 2.175899 4.266481 2.462160 3.085258 4.088788 4.178569 0.000000 3.938711 5.090258 3.493202 2.173252 3.979961 1.105266 3.487806 2.180082 4.721185 2.532013 2.484267 4.262418 5.016428 1.773435 0.000000 4.054835 5.896851 3.495707 3.979914 2.174144 3.487060 1.105816 2.179310 4.712272 5.009474 4.287141 2.475800 2.514793 3.803593 4.333479 0.000000 2.787265 5.143982 2.846309 3.381570 2.173679 2.797516 1.108121 2.171688 4.274605 4.169668 4.115131 3.085807 2.484389 2.611385 3.801387 1.772128 0.000000 4.319690 5.552923 3.358797 2.821034 2.822222 2.177559 2.178479 1.106373 4.558086 3.845715 2.699170 2.671916 3.832578 3.093268 2.506562 2.503129 3.089636 0.000000 4.382655 6.275723 3.971517 3.491335 3.491911 2.176168 2.176091 1.105988 5.449966 4.331738 3.853366 3.831435 4.328680 2.500788 2.510862 2.511517 2.491046 1.767723 0.000000 2.761341 2.059017 2.216771 3.521966 2.721585 4.742152 4.194362 4.985535 1.103986 3.828828 3.749006 2.941274 2.521269 5.000435 5.641117 4.836563 4.478739 5.184346 6.018587 0.000000 3.347984 2.007919 2.229286 2.773835 2.979526 4.211788 4.350007 4.612864 1.103464 3.070052 2.510457 2.758288 3.383271 4.789908 4.850546 5.051131 4.926269 4.521495 5.715066 1.802213 0.000000 0.973155 3.230909 2.020970 3.196405 2.497835 3.615764 3.029481 3.937673 2.814825 3.473619 4.102738 3.535542 2.364731 3.257395 4.665414 3.885199 2.580299 4.707745 4.643093 2.833157 3.849780 0.000000 2.087387 0.994576 2.467367 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1.17731 1.18548 1.21569 1.26236 1.35746 1.39008 1.44843 1.69465 1.74414 22.43733 22.56807 22.60420 22.61835 22.66406 22.67784 22.69503 41.52406 41.54183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76831 -18.73326 -9.95616 -9.92863 -9.90228 -9.89477 -9.88800 -9.88489 -9.88297 -0.95704 -0.90962 -0.75348 -0.68193 -0.67702 -0.60146 -0.55960 -0.53939 -0.50269 -0.45089 -0.44520 -0.41012 -0.40951 -0.39100 -0.37035 -0.36570 -0.34622 -0.33781 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13227 0.85952 0.93669 0.91920 1.32614 1.11734 1.02291 0.54944 0.33798 0.28520 1.13228 0.85956 0.94139 0.88965 1.18604 1.23238 1.04443 0.44261 0.45530 0.25221 1.17447 0.81396 0.74679 0.46303 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-33.5602 5.1016 7.8343 -2.2562 15.1632 -238.2526 -194.5274 -95.7221 -8.1134 -7.7129 1.6493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.747916 0.000000 1.504307 2.481307 0.000000 2.418925 3.047502 1.543327 0.000000 2.499979 3.841063 1.544841 2.553976 0.000000 2.980205 4.468999 2.564634 1.544544 2.979529 0.000000 3.059594 5.049769 2.573814 2.984266 1.548185 2.545280 0.000000 3.617413 5.340106 2.999573 2.551112 2.554006 1.546781 1.546566 0.000000 2.438564 1.461484 1.549790 2.565525 2.560211 3.945027 3.948239 4.431106 0.000000 2.601289 2.687317 2.167990 1.104957 3.498965 2.199069 3.982243 3.517527 2.780272 0.000000 3.381486 3.391783 2.159000 1.109185 2.842805 2.183842 3.404267 2.833683 2.761583 1.779173 0.000000 3.446015 4.156015 2.165397 2.853387 1.109440 3.414885 2.183182 2.845458 2.758116 3.849357 2.694275 0.000000 2.740009 4.076417 2.185766 3.511712 1.111316 3.981779 2.198534 3.520298 2.791677 4.330311 3.852202 1.776995 0.000000 2.659551 4.610951 2.843949 2.171253 3.374478 1.106538 2.812642 2.180463 4.273474 2.501658 3.089080 4.077273 4.192610 0.000000 3.964167 5.116314 3.515552 2.181203 3.987104 1.106937 3.509669 2.193013 4.741186 2.538996 2.499327 4.248161 5.033210 1.782838 0.000000 4.064215 5.964093 3.521893 3.987675 2.183213 3.511698 1.107000 2.196183 4.738286 5.029774 4.229515 2.488181 2.533524 3.828384 4.360841 0.000000 2.770791 5.213220 2.871328 3.394667 2.183647 2.815054 1.108157 2.174974 4.296796 4.212017 4.082274 3.095343 2.508460 2.629087 3.823899 1.780869 0.000000 4.350286 5.609835 3.391322 2.825209 2.832232 2.183633 2.182509 1.110511 4.599088 3.841946 2.655335 2.673184 3.850462 3.095360 2.511684 2.510320 3.090757 0.000000 4.388577 6.341237 4.011926 3.513353 3.513750 2.193147 2.188663 1.106941 5.492156 4.364941 3.841244 3.849513 4.361552 2.513225 2.536269 2.537496 2.495144 1.780599 0.000000 2.784364 2.129534 2.186927 3.517883 2.698079 4.742694 4.180906 4.993933 1.114936 3.821658 3.740746 2.936385 2.466914 4.980244 5.643107 4.814422 4.451812 5.195373 6.022057 0.000000 3.409809 2.062748 2.202279 2.777685 2.931381 4.224784 4.329964 4.622657 1.103942 3.059385 2.514766 2.694499 3.311081 4.790134 4.866483 5.013818 4.904309 4.524631 5.725857 1.801871 0.000000 0.992125 3.249347 2.049015 3.267817 2.535955 3.726706 3.122388 4.048959 2.776659 3.567465 4.141116 3.561712 2.364956 3.371841 4.776975 3.963710 2.685210 4.800501 4.761935 2.719107 3.803667 0.000000 2.163055 0.996813 2.469435 3.090192 3.887778 4.298797 4.911858 5.251052 1.974846 2.648861 3.727616 4.446277 4.070391 4.200813 5.005374 5.887997 4.865323 5.710817 6.161248 2.488340 2.848211 2.674013 0.000000 2.8741423 1.1353831 1.0149186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3331 LenP2D= 12143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.86D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.785603743490 -424.836883559091 -0.051279815601 -425.025369105790 -0.188485546699 -425.029160753366 -0.003791647575 -425.031835417211 -0.002674663845 -425.031885209026 -0.000049791815 -425.031892827730 -0.000007618704 -425.031910427132 -0.000017599402 -425.031910419250 0.000000007881 -425.031910557205 -0.000000137954 -425.031910567464 -0.000000010259 -425.031910568899 -0.000000001435 -425.031910568920 -0.000000000021 -425.031910568912 0.000000000008 -425.031910569 14 4.231937873203e+02 -2.009067077641e+03 6.525678006757e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25712058. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.93564662e-01 -8.54183332e-01 -1.04357817e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000590348 0.012272506 -0.023736863 0.019324842 0.018312565 -0.006697256 0.009775036 -0.005795101 0.022183699 0.003607925 0.006676383 0.001461347 -0.002276473 0.000553125 0.003099674 -0.002419627 0.006219497 -0.003717103 -0.006571015 -0.005250315 -0.001100667 -0.006864182 0.001666304 -0.002208480 -0.000721028 0.002110515 0.006060557 -0.000603981 -0.003262671 0.001393950 -0.001013383 -0.001695884 0.001861937 0.000569229 0.001352829 0.000263935 0.003435780 -0.002091507 -0.001635362 -0.000052369 -0.001166302 0.001481702 -0.000053799 0.001209971 0.000808530 -0.000312569 -0.001160901 0.000231717 -0.000345983 0.000988248 -0.000680336 0.001243675 -0.000514902 0.002566557 -0.001020762 -0.000119935 -0.000528679 -0.006031181 -0.009178031 0.001207216 -0.004895216 -0.003526742 0.001761203 -0.001106104 -0.014169399 -0.005391524 -0.003078465 -0.003430255 0.001314245 0.023736863 0.006445301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.036863869858 -425.036873976380 -0.000010106522 -425.036874009005 -0.000000032625 -425.036874072135 -0.000000063130 -425.036874080242 -0.000000008107 -425.036874081562 -0.000000001320 -425.036874081569 -0.000000000006 -425.036874081570 -0.000000000001 -425.036874082 8 4.228810954020e+02 -1.999071832486e+03 6.477600897856e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25711180. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769378 -18.743216 -9.959579 -9.936881 -9.904885 -9.895900 -9.889988 -9.888248 -9.884692 -0.939465 -0.906535 -0.750651 -0.682900 -0.673220 -0.603536 -0.556206 -0.533042 -0.498659 -0.447454 -0.438419 -0.409196 -0.407808 -0.389834 -0.371405 -0.362078 -0.347529 -0.335055 -0.329198 -0.307258 -0.290339 -0.284216 -0.274839 -0.261705 -0.257484 -0.236062 -0.204192 0.025951 0.067780 0.089313 0.093499 0.108679 0.112779 0.115794 0.130052 0.139605 0.142829 0.154869 0.165753 0.171782 0.180130 0.188127 0.197440 0.202219 0.211219 0.212455 0.221438 0.231769 0.241299 0.251859 0.283766 0.292818 0.304565 0.307980 0.330454 0.349347 0.364283 0.375978 0.381085 0.390479 0.409765 0.438520 0.441847 0.472285 0.488848 0.496424 0.524639 0.542351 0.545877 0.645672 0.674993 0.722692 0.723922 0.773686 0.785551 0.825986 0.856809 0.907159 0.914295 0.940291 0.954857 0.977435 1.015421 1.019787 1.041189 1.074219 1.076753 1.111761 1.123590 1.138770 1.159645 1.177967 1.182300 1.216429 1.255986 1.338538 1.387729 1.444691 1.659687 1.733595 22.434026 22.565747 22.605236 22.617136 22.659458 22.670473 22.689544 41.504299 41.530675 29.118416 29.118730 15.960673 15.958382 15.956883 15.958317 15.958564 15.956651 15.958125 2.406943 2.636526 1.430050 1.545304 1.397660 1.569291 1.373322 1.542737 1.330093 1.363700 1.354882 1.109628 1.154919 1.187568 1.387169 1.310501 1.208232 1.181255 1.380703 1.382724 1.588385 1.514838 1.302538 1.621930 1.845879 2.157685 2.211347 1.528152 1.668041 1.586814 1.120956 1.208178 1.191683 1.173802 1.302558 1.101927 1.140368 1.470543 1.172533 1.438026 1.461334 1.513226 1.478370 1.288239 1.375315 1.225910 1.263212 1.436435 1.438737 1.546259 1.418203 1.410280 1.649289 1.349367 1.873228 1.696306 1.889993 1.409411 1.779491 2.060741 1.446039 2.881964 2.174293 2.312821 2.236645 2.409280 2.015351 1.975497 2.246828 2.427168 2.237646 2.255830 1.789986 2.528118 2.778529 2.845330 2.948674 2.831344 3.045187 3.043944 3.023357 3.115160 2.976639 2.951369 2.581113 2.752532 2.799571 2.661247 2.719575 2.693524 2.697091 2.724900 2.667779 2.693123 2.849691 2.765281 2.918877 2.918274 4.876846 4.969099 57.419844 57.413966 57.411629 57.398653 57.375194 57.377111 57.386262 105.850646 105.847238 4.228810954020D+02 PT659S Fri Feb 9 13:05:44 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.486685 -0.435856 0.320947 -0.452667 -0.552223 -0.395107 -0.388489 -0.390971 -0.394183 0.232380 0.198902 0.219731 0.211156 0.218563 0.199695 0.201790 0.198725 0.193593 0.206934 0.187857 0.209532 0.341992 0.354386 0.00000 -9.89590 -9.88999 -9.88825 -9.88469 -0.93947 -0.90653 -0.75065 -0.68290 -0.67322 -0.60354 -0.55621 -0.53304 -0.49866 -0.44745 -0.43842 -0.40920 -0.40781 -0.38983 -0.37140 -0.36208 -0.34753 -0.33506 -0.32920 -0.30726 -0.29034 -0.28422 -0.27484 -0.26171 -0.25748 -0.23606 -0.20419 0.02595 0.06778 0.08931 0.09350 0.10868 0.11278 0.11579 0.13005 0.13961 0.14283 0.15487 0.16575 0.17178 0.18013 0.18813 0.19744 0.20222 0.21122 0.21246 0.22144 0.23177 0.24130 0.25186 0.28377 0.29282 0.30457 0.30798 0.33045 0.34935 0.36428 0.37598 0.38108 0.39048 0.40977 0.43852 0.44185 0.47229 0.48885 0.49642 0.52464 0.54235 0.54588 0.64567 0.67499 0.72269 0.72392 0.77369 0.78555 0.82599 0.85681 0.90716 0.91429 0.94029 0.95486 0.97744 1.01542 1.01979 1.04119 1.07422 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0.12129 0.12888 -0.02480 -0.16129 0.06450 0.47852 -0.05104 0.04501 -0.05823 0.30993 -0.11775 -0.11372 -0.09856 -0.65351 -0.05426 0.31519 -0.07129 0.15371 -0.36880 0.07729 -0.31169 0.31576 -0.15589 0.09174 -0.96537 1.47870 -0.98637 -0.01198 0.38031 0.44427 0.34863 -0.62938 -0.64377 0.23548 -0.39268 -0.12465 0.03288 0.20984 0.11352 -0.00398 -0.42318 0.21155 0.19042 -0.03782 0.22420 0.11524 -0.01603 0.00694 0.02109 -0.03240 0.01364 -0.00149 0.02207 -0.03138 -0.02206 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85943 0.94280 0.93794 1.33108 1.08290 1.01189 0.55375 0.32263 0.31307 1.13236 0.85948 0.94691 0.90442 1.17993 1.21799 1.03924 0.44610 0.45327 0.25386 1.17454 0.81393 0.74574 0.48375 0.89866 0.91238 0.67375 -0.01273 0.06230 -0.03886 1.17427 0.81418 0.72348 0.63093 0.88964 0.87173 0.90745 0.09844 0.12568 0.20289 1.17429 0.81418 0.72069 0.65286 0.87064 0.88281 0.91011 0.07637 0.16349 0.26211 1.17429 0.81426 0.72225 0.63022 0.85083 0.89151 0.91654 0.05473 0.14234 0.19059 1.17430 0.81425 0.72292 0.62128 0.85995 0.88411 0.90996 0.08819 0.11497 0.18665 1.17431 0.81428 0.72371 0.62212 0.89553 0.85260 0.90354 0.16005 0.05910 0.18546 1.17441 0.81415 0.74040 0.63025 0.80856 0.86215 0.91501 0.09230 0.14113 0.19341 0.51122 0.25410 0.51221 0.29851 0.51105 0.27691 0.51357 0.28324 0.51137 0.26717 0.51482 0.28941 0.51466 0.28808 0.51277 0.28471 0.51340 0.29902 0.51521 0.27800 0.51485 0.30583 0.51535 0.27385 0.48833 0.17524 0.47721 0.17221 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.487869 -0.433553 0.286537 -0.438684 -0.527541 -0.387552 -0.376573 -0.390703 -0.371772 0.234681 0.189286 0.212037 0.203186 0.221451 0.195779 0.197268 0.202521 0.187580 0.206794 0.179322 0.210793 0.336432 0.350580 0.00000 -9.11728028e-01 -8.81543081e-01 9.45363503e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3174 -2.2407 0.0240 3.2236 -65.9485 -53.7151 -54.2073 -3.6193 -2.7586 1.7952 -7.9916 4.2419 3.7497 -3.6193 -2.7586 1.7952 -36.9290 0.2157 -1.1233 2.3578 -7.1075 -12.1870 6.1237 -4.3048 -5.6820 -0.4567 -1201.3647 -390.2055 -207.3936 -13.0831 -32.1373 3.1989 7.8706 -0.3993 13.9257 -241.9285 -197.8654 -97.0362 -8.1641 -7.9219 0.3031 0 -425.0368741 5.615E-9 4.98E-5 -5.9415389,3.1537314,2.7878075,-2.6908475,-2.0509249,1.3346677 C01 [X(C7H14O2)] -0.911728 -0.8815431 0.0094536 @ -0.000052459 0.000137839 0.000154909 0.000014866 -0.000019823 0.000029674 0.000103153 -0.000007868 -0.000233486 -0.000004036 0.000089015 0.000030787 -0.000051212 -0.000034095 0.000092349 -0.000000688 0.000023315 -0.000044900 -0.000029391 -0.000042693 -0.000013824 -0.000041410 0.000024667 -0.000003624 0.000058845 0.000026103 0.000047618 -0.000004557 -0.000005812 -0.000016546 -0.000012118 -0.000027138 -0.000009411 -0.000008632 0.000019832 0.000003673 0.000018969 -0.000011911 -0.000015829 0.000001190 -0.000021088 -0.000001050 0.000004844 -0.000000142 0.000004506 0.000015035 -0.000000365 0.000011699 0.000009892 0.000001985 -0.000005213 0.000013992 0.000000474 0.000015774 0.000011191 -0.000001027 -0.000010134 0.000018695 -0.000039243 -0.000009671 -0.000044450 0.000015740 -0.000013722 0.000018495 -0.000111044 -0.000007988 -0.000040215 -0.000016724 -0.000005590 116.0737 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000251259 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31362.inp" -scrdir="/scratch/" chk=000251259-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000066 0.006241 0.002312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.319047e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 503.3937632887 118 272 118 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.747915 0.000000 1.504308 2.481306 0.000000 2.418924 3.047501 1.543327 0.000000 2.499981 3.841063 1.544841 2.553977 0.000000 2.980206 4.468999 2.564635 1.544545 2.979530 0.000000 3.059594 5.049768 2.573814 2.984266 1.548186 2.545280 0.000000 3.617413 5.340105 2.999573 2.551112 2.554006 1.546781 1.546566 0.000000 2.438564 1.461483 1.549789 2.565524 2.560212 3.945027 3.948239 4.431105 0.000000 2.601289 2.687317 2.167991 1.104957 3.498965 2.199069 3.982243 3.517527 2.780271 0.000000 3.381486 3.391783 2.159001 1.109185 2.842806 2.183842 3.404267 2.833683 2.761583 1.779173 0.000000 3.446015 4.156015 2.165396 2.853386 1.109439 3.414884 2.183182 2.845458 2.758116 3.849356 2.694275 0.000000 2.740010 4.076417 2.185766 3.511712 1.111316 3.981780 2.198534 3.520298 2.791678 4.330311 3.852202 1.776995 0.000000 2.659552 4.610951 2.843950 2.171254 3.374479 1.106538 2.812642 2.180462 4.273474 2.501658 3.089081 4.077273 4.192610 0.000000 3.964167 5.116313 3.515552 2.181203 3.987105 1.106937 3.509670 2.193013 4.741186 2.538996 2.499326 4.248161 5.033210 1.782838 0.000000 4.064216 5.964093 3.521893 3.987676 2.183212 3.511699 1.107001 2.196183 4.738287 5.029774 4.229516 2.488181 2.533524 3.828385 4.360842 0.000000 2.770791 5.213219 2.871328 3.394667 2.183647 2.815054 1.108156 2.174973 4.296795 4.212016 4.082273 3.095342 2.508460 2.629087 3.823899 1.780870 0.000000 4.350286 5.609834 3.391322 2.825210 2.832232 2.183633 2.182510 1.110512 4.599088 3.841946 2.655335 2.673184 3.850462 3.095360 2.511684 2.510321 3.090757 0.000000 4.388578 6.341237 4.011926 3.513354 3.513750 2.193147 2.188663 1.106941 5.492156 4.364941 3.841244 3.849513 4.361553 2.513225 2.536269 2.537497 2.495145 1.780599 0.000000 2.784365 2.129534 2.186927 3.517883 2.698080 4.742695 4.180907 4.993933 1.114936 3.821659 3.740747 2.936386 2.466915 4.980245 5.643107 4.814422 4.451812 5.195373 6.022058 0.000000 3.409809 2.062748 2.202279 2.777685 2.931381 4.224785 4.329965 4.622657 1.103943 3.059385 2.514767 2.694499 3.311081 4.790135 4.866484 5.013818 4.904308 4.524631 5.725858 1.801872 0.000000 0.992125 3.249346 2.049015 3.267816 2.535956 3.726707 3.122389 4.048959 2.776659 3.567465 4.141116 3.561711 2.364956 3.371841 4.776975 3.963710 2.685210 4.800501 4.761936 2.719107 3.803667 0.000000 2.163055 0.996812 2.469435 3.090191 3.887779 4.298798 4.911859 5.251052 1.974846 2.648862 3.727617 4.446277 4.070391 4.200814 5.005375 5.887998 4.865323 5.710817 6.161249 2.488339 2.848211 2.674013 0.000000 C7H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.8741418 1.1353832 1.0149186 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3331 LenP2D= 12143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.86D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.798675094249 -424.843483866400 -0.044808772150 -425.027422117453 -0.183938251053 -425.033261573974 -0.005839456521 -425.036688058629 -0.003426484655 -425.036760032748 -0.000071974119 -425.036770469617 -0.000010436869 -425.036771220367 -0.000000750750 -425.036883028175 -0.000111807808 -425.036883217270 -0.000000189096 -425.036883214625 0.000000002645 -425.036883222845 -0.000000008220 -425.036883223249 -0.000000000404 -425.036883223313 -0.000000000064 -425.036883223302 0.000000000011 -425.036883223 15 4.228810647893e+02 -1.999071776930e+03 6.477600656291e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25711380. IVT= 61984 IEndB= 61984 NGot= 939524096 MDV= 914811382 LenX= 914811382 LenY= 914797017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25714201. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 6.83D+01 1.93D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 4.47D+00 3.23D-01. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 8.74D-03 1.39D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 1.72D-06 1.48D-04. 29 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 7.51D-11 9.28D-07. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 3.70D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.740 -0.439 78.147 0.343 0.043 72.683 120.504 -3.555 122.147 -0.984 0.560 129.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT670.200S Fri Feb 9 13:08:38 2018 -18.76938 -18.74321 -9.95958 -9.93688 -9.90488 -9.89590 -9.88999 -9.88825 -9.88469 -0.93947 -0.90653 -0.75065 -0.68290 -0.67322 -0.60354 -0.55621 -0.53304 -0.49866 -0.44746 -0.43842 -0.40920 -0.40781 -0.38983 -0.37140 -0.36208 -0.34753 -0.33505 -0.32920 -0.30726 -0.29034 -0.28422 -0.27484 -0.26171 -0.25748 -0.23606 -0.20419 0.02595 0.06778 0.08931 0.09350 0.10868 0.11278 0.11579 0.13005 0.13961 0.14283 0.15487 0.16575 0.17178 0.18013 0.18813 0.19744 0.20222 0.21122 0.21246 0.22144 0.23177 0.24130 0.25186 0.28377 0.29282 0.30457 0.30798 0.33045 0.34935 0.36428 0.37598 0.38109 0.39048 0.40977 0.43852 0.44185 0.47228 0.48885 0.49642 0.52464 0.54236 0.54588 0.64567 0.67500 0.72269 0.72392 0.77368 0.78555 0.82598 0.85681 0.90716 0.91430 0.94029 0.95486 0.97744 1.01542 1.01979 1.04119 1.07422 1.07675 1.11176 1.12359 1.13877 1.15964 1.17797 1.18230 1.21643 1.25598 1.33854 1.38773 1.44469 1.65969 1.73360 22.43402 22.56575 22.60524 22.61714 22.65946 22.67047 22.68954 41.50430 41.53068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.487856 -0.433564 0.286400 -0.438691 -0.527453 -0.387499 -0.376535 -0.390764 -0.371715 0.234692 0.189293 0.212022 0.203176 0.221440 0.195769 0.197263 0.202510 0.187591 0.206804 0.179319 0.210787 0.336434 0.350577 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.151422 -0.082987 0.286400 -0.014705 -0.112254 0.029711 0.023237 0.003630 0.018391 0.00000 8.99196725e-01 -8.94296816e-01 1.11243646e-02 8.57403650e+01 -4.38922385e-01 7.81469099e+01 3.42681252e-01 4.26152529e-02 7.26825062e+01 -39.5055 -19.1324 -16.7024 0.0003 0.0004 0.0006 103.3167 129.4991 185.5749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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